(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide

C31H40ClN3O2 — CID 142866540

IUPAC(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide
SMILESC=C/C=C\C(=C/C)C(C)CC(C)N(N)/C(CC)=C(\C)C(=O)NCc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H40ClN3O2/c1-7-10-13-26(8-2)22(4)19-23(5)35(33)30(9-3)24(6)31(36)34-21-25-12-11-14-29(20-25)37-28-17-15-27(32)16-18-28/h7-8,10-18,20,22-23H,1,9,19,21,33H2,2-6H3,(H,34,36)/b13-10-,26-8+,30-24+
InChIKeyYKRNKLJAIVDBNR-PXGFKWFMSA-N
MW522.13 g/mol
LogP7.71
Rot. Bonds13

About (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide

(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide (PubChem CID 142866540) has the molecular formula C31H40ClN3O2 and a molecular weight of 522.13 g/mol. Its IUPAC name is (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide
PubChem CID142866540
Molecular FormulaC31H40ClN3O2
Molecular Weight522.13 g/mol
Exact Mass521.28
IUPAC Name(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide
SMILESC=C/C=C\C(=C/C)C(C)CC(C)N(N)/C(CC)=C(\C)C(=O)NCc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H40ClN3O2/c1-7-10-13-26(8-2)22(4)19-23(5)35(33)30(9-3)24(6)31(36)34-21-25-12-11-14-29(20-25)37-28-17-15-27(32)16-18-28/h7-8,10-18,20,22-23H,1,9,19,21,33H2,2-6H3,(H,34,36)/b13-10-,26-8+,30-24+
InChIKeyYKRNKLJAIVDBNR-PXGFKWFMSA-N
XLogP7.71
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide with MolForge

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Related Compounds

(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856448
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
CID 89148132
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
CID 143082747
N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 91935111
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
CID 89148232
N-[[3-(2-chlorophenoxy)phenyl]methyl]prop-2-enamide
CID 146095228
dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 58062257
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(2R)-2-(4-chlorophenoxy)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 99131710

Frequently Asked Questions

What is the IUPAC name of (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide?
The IUPAC name of (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide (CID 142866540) is (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide.
What is the SMILES notation for (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide?
The canonical SMILES for (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide is C=C/C=C\C(=C/C)C(C)CC(C)N(N)/C(CC)=C(\C)C(=O)NCc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide?
The InChIKey is YKRNKLJAIVDBNR-PXGFKWFMSA-N. The full InChI is InChI=1S/C31H40ClN3O2/c1-7-10-13-26(8-2)22(4)19-23(5)35(33)30(9-3)24(6)31(36)34-21-25-12-11-14-29(20-25)37-28-17-15-27(32)16-18-28/h7-8,10-18,20,22-23H,1,9,19,21,33H2,2-6H3,(H,34,36)/b13-10-,26-8+,30-24+.
What are the key properties of (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide?
(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide has a molecular weight of 522.13 g/mol, XLogP of 7.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 142866540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).